ethyl 5-methyl-2-methylidene-4-oxohexanoate

C10H16O3 — CID 15265044

IUPACethyl 5-methyl-2-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-13-10(12)8(4)6-9(11)7(2)3/h7H,4-6H2,1-3H3
InChIKeyUPVVLYGIHLFQBS-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds5

About ethyl 5-methyl-2-methylidene-4-oxohexanoate

ethyl 5-methyl-2-methylidene-4-oxohexanoate (PubChem CID 15265044) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 5-methyl-2-methylidene-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-methylidene-4-oxohexanoate
PubChem CID15265044
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 5-methyl-2-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-13-10(12)8(4)6-9(11)7(2)3/h7H,4-6H2,1-3H3
InChIKeyUPVVLYGIHLFQBS-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-methylidene-4-oxohexanoate?
The IUPAC name of ethyl 5-methyl-2-methylidene-4-oxohexanoate (CID 15265044) is ethyl 5-methyl-2-methylidene-4-oxohexanoate.
What is the SMILES notation for ethyl 5-methyl-2-methylidene-4-oxohexanoate?
The canonical SMILES for ethyl 5-methyl-2-methylidene-4-oxohexanoate is C=C(CC(=O)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 5-methyl-2-methylidene-4-oxohexanoate?
The InChIKey is UPVVLYGIHLFQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-13-10(12)8(4)6-9(11)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-methylidene-4-oxohexanoate?
ethyl 5-methyl-2-methylidene-4-oxohexanoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-methylidene-4-oxohexanoate is sourced from PubChem (CID 15265044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).